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Geometry for C2F6 (hexafluoroethane) 1A1g D3D

1910171554
InChI=1S/C2F6/c3-1(4,5)2(6,7)8 INChIKey=WMIYKQLTONQJES-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7762   0.7762 0.0000 0.0000
C2 0.0000 0.0000 -0.7762   -0.7762 0.0000 0.0000
F3 0.0000 1.2683 1.2344   1.2344 -0.1144 1.2631
F4 -1.0984 -0.6342 1.2344   1.2344 -1.0367 -0.7306
F5 1.0984 -0.6342 1.2344   1.2344 1.1511 -0.5325
F6 0.0000 -1.2683 -1.2344   -1.2344 0.1144 -1.2631
F7 -1.0984 0.6342 -1.2344   -1.2344 -1.1511 0.5325
F8 1.0984 0.6342 -1.2344   -1.2344 1.0367 0.7306
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 F8
C1 1.5524 1.3485 1.3485 1.3485 2.3772 2.3772 2.3772
C2 1.5524 2.3772 2.3772 2.3772 1.3485 1.3485 1.3485
F3 1.3485 2.3772 2.1968 2.1968 3.5397 2.7755 2.7755
F4 1.3485 2.3772 2.1968 2.1968 2.7755 2.7755 3.5397
F5 1.3485 2.3772 2.1968 2.1968 2.7755 3.5397 2.7755
F6 2.3772 1.3485 3.5397 2.7755 2.7755 2.1968 2.1968
F7 2.3772 1.3485 2.7755 2.7755 3.5397 2.1968 2.1968
F8 2.3772 1.3485 2.7755 3.5397 2.7755 2.1968 2.1968
Maximum atom distance is 3.5397Å between atoms F4 and F8.
picture of hexafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.862 C1 C2 F7 109.862
C1 C2 F8 109.862 C2 C1 F3 109.862
C2 C1 F4 109.862 C2 C1 F5 109.862
F3 C1 F4 109.078 F3 C1 F5 109.078
F4 C1 F5 109.078 F6 C2 F7 109.078
F6 C2 F8 109.078 F7 C2 F8 109.078

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.